2-sulfanyl-3H-1,3-thiazole-2-carboxylic acid

C4H5NO2S2 — CID 142628747

IUPAC2-sulfanyl-3H-1,3-thiazole-2-carboxylic acid
SMILESO=C(O)C1(S)NC=CS1
InChIInChI=1S/C4H5NO2S2/c6-3(7)4(8)5-1-2-9-4/h1-2,5,8H,(H,6,7)
InChIKeyQJAREXJZCQAFSH-UHFFFAOYSA-N
MW163.22 g/mol
LogP0.46
Rot. Bonds1

About 2-sulfanyl-3H-1,3-thiazole-2-carboxylic acid

2-sulfanyl-3H-1,3-thiazole-2-carboxylic acid (PubChem CID 142628747) has the molecular formula C4H5NO2S2 and a molecular weight of 163.22 g/mol. Its IUPAC name is 2-sulfanyl-3H-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name2-sulfanyl-3H-1,3-thiazole-2-carboxylic acid
PubChem CID142628747
Molecular FormulaC4H5NO2S2
Molecular Weight163.22 g/mol
Exact Mass162.98
IUPAC Name2-sulfanyl-3H-1,3-thiazole-2-carboxylic acid
SMILESO=C(O)C1(S)NC=CS1
InChIInChI=1S/C4H5NO2S2/c6-3(7)4(8)5-1-2-9-4/h1-2,5,8H,(H,6,7)
InChIKeyQJAREXJZCQAFSH-UHFFFAOYSA-N
XLogP0.46
TPSA49.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-bromo-3H-1,3-thiazole-2-carboxylate
CID 140555699
(2-phenyl-3H-1,3-thiazol-2-yl) acetate
CID 67839772
2-amino-1,3-dithiole-2-carboxylic acid
CID 91343763
dithiole-3,3-dicarboxylic acid
CID 23104504
(E)-3-[5-[(E)-2-(2-acetamido-3H-1,3-thiazol-2-yl)ethenyl]thiophen-3-yl]prop-2-enoic acid
CID 87522818
thiophene-2,5-dicarboxylic acid;dihydrochloride
CID 68502106
2-bromo-4-methyl-3H-1,3-thiazole-2-carboxylic acid
CID 66725178
5-methyl-2H-thiadiazole-5-carboxylic acid
CID 141236455
carbonothioic O,S-acid
CID 173160462
benzene;carbonic acid
CID 67492984
dithiirane-3,3-dithiol
CID 15531076
bicyclo[4.1.0]hept-3-ene-7,7-dicarboxylic acid
CID 82254106

Frequently Asked Questions

What is the IUPAC name of 2-sulfanyl-3H-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 2-sulfanyl-3H-1,3-thiazole-2-carboxylic acid (CID 142628747) is 2-sulfanyl-3H-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 2-sulfanyl-3H-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 2-sulfanyl-3H-1,3-thiazole-2-carboxylic acid is O=C(O)C1(S)NC=CS1.
What is the InChIKey of 2-sulfanyl-3H-1,3-thiazole-2-carboxylic acid?
The InChIKey is QJAREXJZCQAFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5NO2S2/c6-3(7)4(8)5-1-2-9-4/h1-2,5,8H,(H,6,7).
What are the key properties of 2-sulfanyl-3H-1,3-thiazole-2-carboxylic acid?
2-sulfanyl-3H-1,3-thiazole-2-carboxylic acid has a molecular weight of 163.22 g/mol, XLogP of 0.46, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanyl-3H-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 142628747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).